2-[(3-chlorophenyl)methyl]-N-(2-hydroxypropyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 430365
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: n1c(oc2c1ccc(C(=O)NCC(O)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)O
• InChI: InChI=1S/C18H17ClN2O3/c1-11(22)10-20-18(23)13-5-6-15-16(9-13)24-17(21-15)8-12-3-2-4-14(19)7-12/h2-7,9,11,22H,8,10H2,1H3,(H,20,23)
• InChIKey: QAZWUBXFRXSVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(2-hydroxypropyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(2-hydroxypropyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(2-hydroxypropyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6821015
• LogD (pH = 7.4): 2.6821039
• Log P: 2.682104
• Molar Refractivity: 91.3767 cm^3
• Polarizability: 36.025856 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -5.04
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5